导航

HEAS Data Platform · 材料科学计算数据库

Cs3HgBr5

Alexandria ALEX

Alex-ID: agm018939397 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Cs3HgBr5
Alex-ID
agm018939397
元素数
3
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
785.58
ų
晶胞参数 a
10.6944
Å
晶胞参数 b
10.6944
Å
晶胞参数 c
10.6944
Å
α 角
125.27
°
β 角
125.27
°
γ 角
81.10
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3HgBr5
Cs
6.00 · 33.3%
Hg
2.00 · 11.1%
Br
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-1.3603
eV/atom
校正后总能量
-47.0741
eV
原始总能量
-47.0741
eV

电子结构

间接带隙
2.2566
eV
直接带隙
2.2763
eV
费米能级态密度
0.0000
总磁矩
0.2740
μB

其他信息

原型 ID

AB3C5_23_spg140

分解产物

Cs2HgBr4 CsBr

计算时间

2024-11-01 14:30:55.326252

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018939397).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm018939397
data_agm018939397
_cell_length_a     10.69444
_cell_length_b     10.69444
_cell_length_c     10.69444
_cell_angle_alpha  125.26567
_cell_angle_beta   125.26567
_cell_angle_gamma  81.09845
_cell_volume       785.58445
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.25000 0.25000 0.00000 1.00000
  Cs2 Cs 0.75000 0.75000 0.00000 1.00000
  Cs3 Cs 0.15909 0.65909 0.81818 1.00000
  Cs4 Cs 0.65909 0.84091 0.50000 1.00000
  Cs5 Cs 0.34091 0.15909 0.50000 1.00000
  Cs6 Cs 0.84091 0.34091 0.18182 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.99833 0.79969 0.50000 1.00000
  Br2 Br 0.70031 0.50167 0.50000 1.00000
  Br3 Br 0.00167 0.20031 0.50000 1.00000
  Br4 Br 0.20031 0.70031 0.19863 1.00000
  Br5 Br 0.50167 0.00167 0.80137 1.00000
  Br6 Br 0.79969 0.29969 0.80137 1.00000
  Br7 Br 0.49833 0.99833 0.19863 1.00000
  Br8 Br 0.29969 0.49833 0.50000 1.00000
  Br9 Br 0.50000 0.50000 0.00000 1.00000
  Br10 Br 0.00000 0.00000 0.00000 1.00000
获取直接链接